(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol

C8H13N3O5 — CID 174423377

IUPAC(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
SMILESCC1(C)[C@]2(O)[C@@]1(O)[C@H](CO)O[C@@]2(O)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O5/c1-5(2)6(13)4(3-12)16-8(15,10-11-9)7(5,6)14/h4,12-15H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1
InChIKeyBAJHGSGRNQBHBN-VXUIKNBNSA-N
MW231.21 g/mol
LogP-1.16
Rot. Bonds2

About (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol

(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol (PubChem CID 174423377) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
PubChem CID174423377
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Name(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
SMILESCC1(C)[C@]2(O)[C@@]1(O)[C@H](CO)O[C@@]2(O)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O5/c1-5(2)6(13)4(3-12)16-8(15,10-11-9)7(5,6)14/h4,12-15H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1
InChIKeyBAJHGSGRNQBHBN-VXUIKNBNSA-N
XLogP-1.16
TPSA138.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S,6R)-5-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 90707173
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
3-(azidomethyl)-2,2-dimethyloxirane
CID 45120427
(3R,4S,5R,6R)-3-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175255242
(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile
CID 100962429
(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 15221396
(2R,3R,4R)-4-azido-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 91046319
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol
CID 15178645
(1R)-2-azido-1-[(4R,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10467822
(2R,3R,5S)-2-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90897969

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The IUPAC name of (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol (CID 174423377) is (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol.
What is the SMILES notation for (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The canonical SMILES for (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol is CC1(C)[C@]2(O)[C@@]1(O)[C@H](CO)O[C@@]2(O)N=[N+]=[N-].
What is the InChIKey of (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
The InChIKey is BAJHGSGRNQBHBN-VXUIKNBNSA-N. The full InChI is InChI=1S/C8H13N3O5/c1-5(2)6(13)4(3-12)16-8(15,10-11-9)7(5,6)14/h4,12-15H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1.
What are the key properties of (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol?
(1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol has a molecular weight of 231.21 g/mol, XLogP of -1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2-azido-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol is sourced from PubChem (CID 174423377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).